1-[6-(2,3-difluorophenoxy)-3-pyridinyl]-3-[5-methyl-1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]urea

C21H20F2N6O3 — CID 155950119

IUPAC1-[6-(2,3-difluorophenoxy)-3-pyridinyl]-3-[5-methyl-1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]urea
SMILESCC1CC(NC(=O)Nc2ccc(Oc3cccc(F)c3F)nc2)C(=O)N1c1cnn(C)c1
InChIInChI=1S/C21H20F2N6O3/c1-12-8-16(20(30)29(12)14-10-25-28(2)11-14)27-21(31)26-13-6-7-18(24-9-13)32-17-5-3-4-15(22)19(17)23/h3-7,9-12,16H,8H2,1-2H3,(H2,26,27,31)
InChIKeyZQFOHYGFRSTNFM-UHFFFAOYSA-N
MW442.43 g/mol
LogP3.20
Rot. Bonds5

About 1-[6-(2,3-difluorophenoxy)-3-pyridinyl]-3-[5-methyl-1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]urea

1-[6-(2,3-difluorophenoxy)-3-pyridinyl]-3-[5-methyl-1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]urea (PubChem CID 155950119) has the molecular formula C21H20F2N6O3 and a molecular weight of 442.43 g/mol. Its IUPAC name is 1-[6-(2,3-difluorophenoxy)-3-pyridinyl]-3-[5-methyl-1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[6-(2,3-difluorophenoxy)-3-pyridinyl]-3-[5-methyl-1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]urea
PubChem CID155950119
Molecular FormulaC21H20F2N6O3
Molecular Weight442.43 g/mol
Exact Mass442.16
IUPAC Name1-[6-(2,3-difluorophenoxy)-3-pyridinyl]-3-[5-methyl-1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]urea
SMILESCC1CC(NC(=O)Nc2ccc(Oc3cccc(F)c3F)nc2)C(=O)N1c1cnn(C)c1
InChIInChI=1S/C21H20F2N6O3/c1-12-8-16(20(30)29(12)14-10-25-28(2)11-14)27-21(31)26-13-6-7-18(24-9-13)32-17-5-3-4-15(22)19(17)23/h3-7,9-12,16H,8H2,1-2H3,(H2,26,27,31)
InChIKeyZQFOHYGFRSTNFM-UHFFFAOYSA-N
XLogP3.20
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.43
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(2,3-difluorophenoxy)-3-pyridinyl]-3-[5-methyl-1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]urea?
The IUPAC name of 1-[6-(2,3-difluorophenoxy)-3-pyridinyl]-3-[5-methyl-1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]urea (CID 155950119) is 1-[6-(2,3-difluorophenoxy)-3-pyridinyl]-3-[5-methyl-1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[6-(2,3-difluorophenoxy)-3-pyridinyl]-3-[5-methyl-1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]urea?
The canonical SMILES for 1-[6-(2,3-difluorophenoxy)-3-pyridinyl]-3-[5-methyl-1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]urea is CC1CC(NC(=O)Nc2ccc(Oc3cccc(F)c3F)nc2)C(=O)N1c1cnn(C)c1.
What is the InChIKey of 1-[6-(2,3-difluorophenoxy)-3-pyridinyl]-3-[5-methyl-1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]urea?
The InChIKey is ZQFOHYGFRSTNFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N6O3/c1-12-8-16(20(30)29(12)14-10-25-28(2)11-14)27-21(31)26-13-6-7-18(24-9-13)32-17-5-3-4-15(22)19(17)23/h3-7,9-12,16H,8H2,1-2H3,(H2,26,27,31).
What are the key properties of 1-[6-(2,3-difluorophenoxy)-3-pyridinyl]-3-[5-methyl-1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]urea?
1-[6-(2,3-difluorophenoxy)-3-pyridinyl]-3-[5-methyl-1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]urea has a molecular weight of 442.43 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2,3-difluorophenoxy)-3-pyridinyl]-3-[5-methyl-1-(1-methylpyrazol-4-yl)-2-oxopyrrolidin-3-yl]urea is sourced from PubChem (CID 155950119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).